CID 131750977

Marmeline

Structural Information

Molecular Formula
C22H25NO3
SMILES
CC(=CCOC1=CC=C(C=C1)C(CNC(=O)/C=C\C2=CC=CC=C2)O)C
InChI
InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8-
InChIKey
AQBWTILJYRVPPH-JYRVWZFOSA-N
Compound name
(Z)-N-[2-hydroxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

351.18344 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.190716 188.2
[M+Na]+ 374.172658 190.8
[M-H]- 350.176164 192.2
[M+NH4]+ 369.217263 199.4
[M+K]+ 390.146598 185.8
[M+H-H2O]+ 334.180700 179.3
[M+HCOO]- 396.181641 207.5
[M+CH3COO]- 410.197291 213.9
[M+Na-2H]- 372.158106 187.5
[M]+ 351.18289142 187.8
[M]- 351.18398858 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe